WebMO Job Summary

510027: C7H13Br S,R-1-bromo-2-methylcyclohexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2846.30581161 Hartree
ZPE 0.189647 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2846.107846 Hartree
Enthalpy -2846.106901 Hartree
Free Energy -2846.149693 Hartree
Cv 32.153 cal/mol-K
Entropy 90.063 cal/mol-K
Dipole Moment 2.2292 Debye
Server batch (523067)
CPU time 3088 sec

Geometry Sequence Energies

Step Energy  
0 -2846.29763756  
1 -2846.30494500  
2 -2846.30569891  
3 -2846.30580123  
4 -2846.30581068  
5 -2846.30581157  
6 -2846.30581161  
7 -2846.30581161  
8 -2846.30581161  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.81542 0.06055589297
b 1.14017 0.03803197744
c 0.86755 0.02893835308

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 111.5243 0.3011
2 A 173.2795 0.4282
3 A 182.1762 0.5547
4 A 227.0235 0.2799
5 A 270.4193 1.0630
6 A 315.3396 0.4014
7 A 356.2175 0.3232
8 A 416.8217 0.2291
9 A 452.6333 7.7503
10 A 475.9042 4.2804
11 A 550.5932 1.9256
12 A 663.8362 15.9715
13 A 770.4965 4.9711
14 A 834.6456 5.7424
15 A 851.8588 1.0537
16 A 886.0204 4.5160
17 A 907.5189 1.5277
18 A 973.7071 6.5498
19 A 985.4305 3.0497
20 A 1012.1461 3.7269
21 A 1047.8368 0.2908
22 A 1090.9541 0.1358
23 A 1097.8028 1.2766
24 A 1116.7858 1.2231
25 A 1136.6235 0.7500
26 A 1171.8803 0.7917
27 A 1220.9483 20.4533
28 A 1246.3684 7.6877
29 A 1289.8304 6.7829
30 A 1303.5496 13.9153
31 A 1338.7005 3.1984
32 A 1350.2111 1.2215
33 A 1371.6350 6.0344
34 A 1387.0632 4.6397
35 A 1403.0871 1.2548
36 A 1404.9945 3.3530
37 A 1415.2940 0.0878
38 A 1440.7103 4.7148
39 A 1504.8261 3.8975
40 A 1515.2426 4.0321
41 A 1518.0832 4.8464
42 A 1524.9147 7.8691
43 A 1530.8192 3.1357
44 A 1533.7998 6.4456
45 A 2974.7633 15.9656
46 A 3013.5233 20.4367
47 A 3019.6642 39.3396
48 A 3043.0898 13.5535
49 A 3049.6549 36.5346
50 A 3051.5119 22.6279
51 A 3073.6857 52.9563
52 A 3083.7940 27.1559
53 A 3092.6872 43.0340
54 A 3099.0509 26.4994
55 A 3110.6137 27.1544
56 A 3120.1550 21.2659
57 A 3133.4918 21.8249
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM